6,7-dimethoxy-1-{1-[4-(2-methylpropyl)phenyl]ethyl}-3,4-dihydroisoquinoline dihydrate hydrochloride

• ChemBase ID: 185792
• Molecular Formular: C23H34ClNO4
• Molecular Mass: 423.97336
• Monoisotopic Mass: 423.21763625
• SMILES: C1(=NCCc2c1cc(c(c2)OC)OC)C(c1ccc(cc1)CC(C)C)C.Cl.O.O
• Canonical SMILES: COc1cc2c(cc1OC)CCN=C2C(c1ccc(cc1)CC(C)C)C.O.O.Cl
• InChI: InChI=1S/C23H29NO2.ClH.2H2O/c1-15(2)12-17-6-8-18(9-7-17)16(3)23-20-14-22(26-5)21(25-4)13-19(20)10-11-24-23;;;/h6-9,13-16H,10-12H2,1-5H3;1H;2*1H2
• InChIKey: OOHZWOXNSPQEOA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-1-{1-[4-(2-methylpropyl)phenyl]ethyl}-3,4-dihydroisoquinoline dihydrate hydrochloride
• IUPAC Traditional name: 6,7-dimethoxy-1-{1-[4-(2-methylpropyl)phenyl]ethyl}-3,4-dihydroisoquinoline dihydrate hydrochloride

Database IDs

• PubChem SID: 164241702
• PubChem CID: 52993439

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.510114
• LogD (pH = 7.4): 5.5061035
• Log P: 5.558681
• Molar Refractivity: 107.7388 cm^3
• Polarizability: 41.3866 Å^3
• Polar Surface Area: 30.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Salt Data: HCl, 2 H2O
• Classification: Derivatives & analogs of Natural Compounds